The low-temperature X-ray structure, Raman and inelastic neutron scattering vibrational spectroscopic investigation of the non-centrosymmetric amino acid salt glycine lithium sulfate

Matthew R. Hudson, Damian G. Allis, Wayne Ouellette, Patrick M. Hakey, Bruce S. Hudson

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

Abstract

The structure of the amino acid salt glycine lithium sulfate (GLS) is determined by X-ray diffraction at 90 K and reveals no significant deviations from the previously reported room temperature structure. The vibrational spectrum of GLS is measured at 78 and 298 K by Raman spectroscopy and at 25 K by incoherent inelastic neutron scattering (INS) spectroscopy. There is no evidence of a phase transition in the Raman spectra between 78 and 298 K. Solid-state density functional theory (DFT) is used to simulate the INS spectrum of GLS and to perform a complete normal mode analysis. Discrepancy between simulation and experiment, namely the anharmonic torsional motion of the -NH3+ functional group at approximately 370 cm-1, is discussed in detail.

Original languageEnglish (US)
Pages (from-to)138-144
Number of pages7
JournalJournal of Molecular Structure
Volume934
Issue number1-3
DOIs
StatePublished - Sep 30 2009

Keywords

  • Glycine lithium sulfate
  • Inelastic neutron scattering spectroscopy
  • Inorganic amino acid salt
  • Nonlinear optical material
  • Solid-state density functional theory
  • Vibrational spectroscopy

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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